ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate

C25H38O5 — CID 123973324

IUPACethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate
SMILESCCOC(=O)C1CCC2(C)C(CCC3C2CCC2(C)C3CCC23OCCO3)CC1=O
InChIInChI=1S/C25H38O5/c1-4-28-22(27)18-7-10-23(2)16(15-21(18)26)5-6-17-19(23)8-11-24(3)20(17)9-12-25(24)29-13-14-30-25/h16-20H,4-15H2,1-3H3
InChIKeyUNEZHCWCJREFEK-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.52
Rot. Bonds2

About ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate

ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate (PubChem CID 123973324) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate.

Molecular Properties

Compound Nameethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate
PubChem CID123973324
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Nameethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate
SMILESCCOC(=O)C1CCC2(C)C(CCC3C2CCC2(C)C3CCC23OCCO3)CC1=O
InChIInChI=1S/C25H38O5/c1-4-28-22(27)18-7-10-23(2)16(15-21(18)26)5-6-17-19(23)8-11-24(3)20(17)9-12-25(24)29-13-14-30-25/h16-20H,4-15H2,1-3H3
InChIKeyUNEZHCWCJREFEK-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate with MolForge

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Related Compounds

(5'R,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566344
(5'R,8'R,9'S,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 11868104
(5'R,8'S,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 124911722
2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 76731993
(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11164777
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one;(1'S,2'R,8'R,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one
CID 159517132
(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]
CID 123679351
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(3S,8R,10S,13S,14S)-N,N,10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-amine
CID 156624792
(5'S,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]
CID 11872550

Frequently Asked Questions

What is the IUPAC name of ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate?
The IUPAC name of ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate (CID 123973324) is ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate.
What is the SMILES notation for ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate?
The canonical SMILES for ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate is CCOC(=O)C1CCC2(C)C(CCC3C2CCC2(C)C3CCC23OCCO3)CC1=O.
What is the InChIKey of ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate?
The InChIKey is UNEZHCWCJREFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-4-28-22(27)18-7-10-23(2)16(15-21(18)26)5-6-17-19(23)8-11-24(3)20(17)9-12-25(24)29-13-14-30-25/h16-20H,4-15H2,1-3H3.
What are the key properties of ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate?
ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate has a molecular weight of 418.57 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate is sourced from PubChem (CID 123973324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).